Structural disjoining potential for grain-boundary premelting and grain coalescence from molecular-dynamics simulations

Fensin, Saryu J.; Olmsted, David; Buta, Dorel; Asta, Mark; Karma, Alain; Hoyt, J. J.

doi:10.1103/physreve.81.031601

Structural disjoining potential for grain-boundary premelting and grain coalescence from molecular-dynamics simulations

Journal Article · Thu Mar 18 00:00:00 EDT 2010 · Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics

DOI:https://doi.org/10.1103/physreve.81.031601· OSTI ID:1906048

Fensin, Saryu J. ^[1]; Olmsted, David ^[2]; Buta, Dorel ^[3]; Asta, Mark ^[4]; Karma, Alain ^[2]; Hoyt, J. J. ^[5]

Univ. of California, Davis, CA (United States); Northeastern University
Northeastern Univ., Boston, MA (United States)
Univ. of California, Davis, CA (United States)
Univ. of California, Davis, CA (United States); Univ. of California, Berkeley, CA (United States)
McMaster Univ., Hamilton, ON (Canada)

Here, we describe a molecular-dynamics framework for the direct calculation of the short-ranged structural forces underlying grain-boundary premelting and grain coalescence in solidification. The method is applied in a comparative study of (i) a Σ9$$\langle$$115$$\rangle$$ 120° twist and (ii) a Σ9$$\langle$$110$$\rangle$$ {411} symmetric tilt boundary in a classical embedded-atom model of elemental Ni. Although both boundaries feature highly disordered structures near the melting point, the nature of the temperature dependence of the width of the disordered regions in these boundaries is qualitatively different. The former boundary displays behavior consistent with a logarithmically diverging premelted layer thickness as the melting temperature is approached from below, while the latter displays behavior featuring a finite grain-boundary width at the melting point. It is demonstrated that both types of behavior can be quantitatively described within a sharp-interface thermodynamic formalism involving a width-dependent interfacial free energy, referred to as the disjoining potential. The disjoining potential for boundary (i) is calculated to display a monotonic exponential dependence on width, while that of boundary (ii) features a weak attractive minimum. The results of this work are discussed in relation to recent simulation and theoretical studies of the thermodynamic forces underlying grain-boundary premelting.

View Accepted Manuscript (DOE)

Research Organization:: Northeastern Univ., Boston, MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231; FG02-06ER46282; FG02-07ER46400

OSTI ID:: 1906048

Journal Information:: Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics, Journal Name: Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics Journal Issue: 3 Vol. 81; ISSN 1539-3755

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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